Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Handbook of Mathematical Functions

1972 • 15,955 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Theory of the Inhomogeneous Electron Gas

1983 • 1,481 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

Cohesive properties of metallic compounds: Augmented-spherical-wave calculations

1979 • 1,214 citations

Total-energy all-electron density functional method for bulk solids and surfaces

1982 • 989 citations

Wave Functions in a Periodic Potential

1937 • 846 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

One- and two-electron integrals over cartesian gaussian functions

1978 • 617 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

Efficient and accurate expansion methods for molecules in local density models

1982 • 429 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

Binding energy and electronic structure of small copper particles

1983 • 407 citations

Local-density theory of multiplet structure

1979 • 364 citations

Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculations

1982 • 276 citations

Density functional theory and molecular bonding. III. Iron-series dimers

1979 • 247 citations

A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

1979 • 246 citations

Density Functional Calculations for Atoms, Molecules and Clusters

1980 • 226 citations

Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers

1982 • 182 citations

Electronic structure of a Ti(0001) film

1979 • 181 citations

Muffin-tin orbitals and molecular calculations: General formalism

1973 • 137 citations

Bonding in the first-row diatomic molecules within the local spin-density approximation

1982 • 122 citations

Application of the Gaussian-Type Orbitals for Calculating Energy Band Structures of Solids by the Method of Tight Binding

1970 • 119 citations

Bonding between transition metal atoms. A b i n i t i o effective potential calculations of Cu2

1981 • 114 citations

Improved correlation corrections to the local-spin-density approximation

1981 • 106 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. VIII. <scp>MINI</scp>‐1 and <scp>MIDI</scp>‐1 sets for Ga through Cd

1982 • 82 citations

Calculation of the ionization potentials of ozone and ammonia by a LCAO-Xα method

1974 • 78 citations

On the nature of the bonding in Cu2

1982 • 72 citations

Structure and electronic properties of copper clusters. An Ab Initio LCAO–MO–SCF Study

1980 • 71 citations

Electronic structure of small copper clusters. II. Localized d hole in excited states and ionized states of Cu2 and Cu3

1983 • 70 citations

Estimates of non-local corrections to total, ionisation, and single-particle energies

1982 • 68 citations

On the Hartree-Fock and Xα descriptions of small copper cluster electronic structures

1982 • 67 citations

Total energy of metallic lithium

1983 • 61 citations

Force calculations in the density functional formalism

1981 • 58 citations

Density functional calculations for H2O, NH3, and CO2 using localized muffin-tin orbitals

1983 • 53 citations

Energy differences using an accurate local density functional

1982 • 36 citations

Plane-Wave-Gaussian Energy-Band Study of Nb

1971 • 34 citations

Band magnetism in the spin-density-functional formalism

1978 • 31 citations

Ab initiotreatment of silicon defect clusters. The unrelaxed, neutral monovacancy

1982 • 29 citations

Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism

1980 • 28 citations

Photoluminescence, lifetimes, and discharge excitation of Cu2

1976 • 20 citations

Generalized muffin-tin orbitals for electronic structure studies of surfaces, interfaces, and organic solids

1983 • 14 citations

Electronic structure of an associated impurity-vacancy defect in ionic crystals:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">V</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>in LiF

1981 • 7 citations